(5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H19NO3S2 — CID 2278475

IUPAC(5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(OCCOc2cccc(/C=C3/SC(=S)NC3=O)c2)c1
InChIInChI=1S/C20H19NO3S2/c1-13-8-14(2)10-17(9-13)24-7-6-23-16-5-3-4-15(11-16)12-18-19(22)21-20(25)26-18/h3-5,8-12H,6-7H2,1-2H3,(H,21,22,25)/b18-12+
InChIKeyYKDRUSYVUKNGHR-LDADJPATSA-N
MW385.51 g/mol
LogP4.25
Rot. Bonds6

About (5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2278475) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2278475
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name(5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(OCCOc2cccc(/C=C3/SC(=S)NC3=O)c2)c1
InChIInChI=1S/C20H19NO3S2/c1-13-8-14(2)10-17(9-13)24-7-6-23-16-5-3-4-15(11-16)12-18-19(22)21-20(25)26-18/h3-5,8-12H,6-7H2,1-2H3,(H,21,22,25)/b18-12+
InChIKeyYKDRUSYVUKNGHR-LDADJPATSA-N
XLogP4.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890534
(5Z)-5-[[3-[3-(2,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230680
(5E)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2295863
(5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191281
5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907312
(5E)-5-[[3-[[4-(methoxyamino)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 146231606
(5E)-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277650
ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate
CID 139661512
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906
(5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226737
5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128924

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2278475) is (5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(C)cc(OCCOc2cccc(/C=C3/SC(=S)NC3=O)c2)c1.
What is the InChIKey of (5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YKDRUSYVUKNGHR-LDADJPATSA-N. The full InChI is InChI=1S/C20H19NO3S2/c1-13-8-14(2)10-17(9-13)24-7-6-23-16-5-3-4-15(11-16)12-18-19(22)21-20(25)26-18/h3-5,8-12H,6-7H2,1-2H3,(H,21,22,25)/b18-12+.
What are the key properties of (5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 385.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2278475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).